2-[1-(2-aminophenyl)ethylamino]-3-chloropyridine-4-carbonitrile

C14H13ClN4 — CID 107061450

IUPAC2-[1-(2-aminophenyl)ethylamino]-3-chloropyridine-4-carbonitrile
SMILESCC(Nc1nccc(C#N)c1Cl)c1ccccc1N
InChIInChI=1S/C14H13ClN4/c1-9(11-4-2-3-5-12(11)17)19-14-13(15)10(8-16)6-7-18-14/h2-7,9H,17H2,1H3,(H,18,19)
InChIKeyLVKMGWGCJFGJFB-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.36
Rot. Bonds3

About 2-[1-(2-aminophenyl)ethylamino]-3-chloropyridine-4-carbonitrile

2-[1-(2-aminophenyl)ethylamino]-3-chloropyridine-4-carbonitrile (PubChem CID 107061450) has the molecular formula C14H13ClN4 and a molecular weight of 272.74 g/mol. Its IUPAC name is 2-[1-(2-aminophenyl)ethylamino]-3-chloropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[1-(2-aminophenyl)ethylamino]-3-chloropyridine-4-carbonitrile
PubChem CID107061450
Molecular FormulaC14H13ClN4
Molecular Weight272.74 g/mol
Exact Mass272.08
IUPAC Name2-[1-(2-aminophenyl)ethylamino]-3-chloropyridine-4-carbonitrile
SMILESCC(Nc1nccc(C#N)c1Cl)c1ccccc1N
InChIInChI=1S/C14H13ClN4/c1-9(11-4-2-3-5-12(11)17)19-14-13(15)10(8-16)6-7-18-14/h2-7,9H,17H2,1H3,(H,18,19)
InChIKeyLVKMGWGCJFGJFB-UHFFFAOYSA-N
XLogP3.36
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminophenyl)ethylamino]-3-chloropyridine-4-carbonitrile?
The IUPAC name of 2-[1-(2-aminophenyl)ethylamino]-3-chloropyridine-4-carbonitrile (CID 107061450) is 2-[1-(2-aminophenyl)ethylamino]-3-chloropyridine-4-carbonitrile.
What is the SMILES notation for 2-[1-(2-aminophenyl)ethylamino]-3-chloropyridine-4-carbonitrile?
The canonical SMILES for 2-[1-(2-aminophenyl)ethylamino]-3-chloropyridine-4-carbonitrile is CC(Nc1nccc(C#N)c1Cl)c1ccccc1N.
What is the InChIKey of 2-[1-(2-aminophenyl)ethylamino]-3-chloropyridine-4-carbonitrile?
The InChIKey is LVKMGWGCJFGJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4/c1-9(11-4-2-3-5-12(11)17)19-14-13(15)10(8-16)6-7-18-14/h2-7,9H,17H2,1H3,(H,18,19).
What are the key properties of 2-[1-(2-aminophenyl)ethylamino]-3-chloropyridine-4-carbonitrile?
2-[1-(2-aminophenyl)ethylamino]-3-chloropyridine-4-carbonitrile has a molecular weight of 272.74 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-aminophenyl)ethylamino]-3-chloropyridine-4-carbonitrile is sourced from PubChem (CID 107061450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).